| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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High-throughput screening and evaluation of double-linker metal-organic frameworks for CO2/H2 adsorption and separation |
| Ji-Long Huang(黄纪龙)1, Xiu-Ying Liu(刘秀英)1,2,†, Hao Chen(陈浩)1, Xiao-Dong Li(李晓东)1,2, and Jing-Xin Yu(于景新)1,2 |
1 School of Physics, Henan University of Technology, Zhengzhou 450001, China;
2 R&D Center for Advanced Energy Materials, Henan University of Technology, Zhengzhou 450001, China |
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Abstract The capture of CO$_{2}$ from CO$_{2}$/H$_{2}$ gas mixtures in syngas is a crucial issue for hydrogen production from steam methane reforming in industry, as the presence of CO$_{2}$ directly affects the purity of H$_{2}$. A combination of a high-throughput screening method and grand canonical Monte Carlo simulation was utilized to evaluate and screen 1725 metal-organic frameworks (MOFs) in detail as a means of determining their adsorption performance for CO$_{2}$/H$_{2}$ gas mixtures. The adsorption and separation performance of double-linker MOFs was comprehensively evaluated using eight evaluation indicators, namely, the largest cavity diameter, accessible surface area, pore occupied accessible volume, porosity, adsorption selectivity, working capacity, adsorbent performance score and percent regeneration. Six optimal performance frameworks were screened to further study their single-component adsorption and binary competitive adsorption of CO$_{2}$/H$_{2}$ respectively. The CO$_{2}$ adsorption selectivity at different CO$_{2}$/H$_{2}$ feed ratios was also evaluated, which indicated their excellent adsorption and separation performance. The microscopic adsorption mechanisms for CO$_{2}$ and H$_{2}$ at the molecular level were investigated by analyzing the radial distribution function and density distribution. This study may provide directional guidance and reference for subsequent experiments on the adsorption and separation of CO$_{2}$/H$_{2}$.
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Received: 08 September 2024
Revised: 05 November 2024
Accepted manuscript online: 14 November 2024
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PACS:
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73.22.-f
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(Electronic structure of nanoscale materials and related systems)
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36.40.-c
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(Atomic and molecular clusters)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11304079, 11404094, and 11504088) and Science and Technology Research Project of Henan Science and Technology Department (Grant No. 182102410076). |
Corresponding Authors:
Xiu-Ying Liu
E-mail: liuxiuyingzx@126.com
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Cite this article:
Ji-Long Huang(黄纪龙), Xiu-Ying Liu(刘秀英), Hao Chen(陈浩), Xiao-Dong Li(李晓东), and Jing-Xin Yu(于景新) High-throughput screening and evaluation of double-linker metal-organic frameworks for CO2/H2 adsorption and separation 2025 Chin. Phys. B 34 027302
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